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Volume 38 Issue 1
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GENERAL
 Select Making Axion Dynamical in Non-Centrosymmetric Magnetic Topological Insulators Chaoxing Liu Chin. Phys. Lett. 2021, 38 (1): 010101 .   DOI: 10.1088/0256-307X/38/1/010101 Abstract   PDF(pc) (276KB) ( 248 ) PDF(mobile)(267KB) ( 4 ) HTML ( 75 )
 Select Classical-Noise-Free Sensing Based on Quantum Correlation Measurement Ping Wang , Chong Chen , and Ren-Bao Liu Chin. Phys. Lett. 2021, 38 (1): 010301 .   DOI: 10.1088/0256-307X/38/1/010301 Abstract   PDF(pc) (791KB) ( 616 ) PDF(mobile)(982KB) ( 47 ) HTML ( 223 )  Quantum sensing, using quantum properties of sensors, can enhance resolution, precision, and sensitivity of imaging, spectroscopy, and detection. An intriguing question is: Can the quantum nature (quantumness) of sensors and targets be exploited to enable schemes that are not possible for classical probes or classical targets? Here we show that measurement of the quantum correlations of a quantum target indeed allows for sensing schemes that have no classical counterparts. As a concrete example, in the case that the second-order classical correlation of a quantum target could be totally concealed by non-stationary classical noise, the higher-order quantum correlations can single out a quantum target from the classical noise background, regardless of the spectrum, statistics, or intensity of the noise. Hence a classical-noise-free sensing scheme is proposed. This finding suggests that the quantumness of sensors and targets is still to be explored to realize the full potential of quantum sensing. New opportunities include sensitivity beyond classical approaches, non-classical correlations as a new approach to quantum many-body physics, loophole-free tests of the quantum foundation, et cetera.
 Select Managing Quantum Heat Transfer in a Nonequilibrium Qubit-Phonon Hybrid System with Coherent Phonon States Chen Wang, Lu-Qin Wang, and Jie Ren Chin. Phys. Lett. 2021, 38 (1): 010501 .   DOI: 10.1088/0256-307X/38/1/010501 Abstract   PDF(pc) (1512KB) ( 45 ) PDF(mobile)(1492KB) ( 8 ) HTML ( 18 )  We investigate quantum heat transfer in a nonequilibrium qubit-phonon hybrid open system, dissipated by external bosonic thermal reservoirs. By applying coherent phonon states embedded in the dressed quantum master equation, we are capable of dealing with arbitrary qubit-phonon coupling strength. It is counterintuitively found that the effect of negative differential thermal conductance is absent at strong qubit-phonon hybridization, but becomes profound at weak qubit-phonon coupling regime. The underlying mechanism of decreasing heat flux by increasing the temperature bias relies on the unidirectional transitions from the up-spin displaced coherent phonon states to the down-spin counterparts, which seriously freezes the qubit and prevents the system from completing a thermodynamic cycle. Finally, the effects of perfect thermal rectification and giant heat amplification are unraveled, thanks to the effect of negative differential thermal conductance. These results of the nonequilibrium qubit-phonon open system would have potential implications in smart energy control and functional design of phononic hybrid quantum devices.
 Select Adaptive Radiative Thermal Camouflage via Synchronous Heat Conduction Jiawei Zhang, Shiyao Huang, and Run Hu Chin. Phys. Lett. 2021, 38 (1): 010502 .   DOI: 10.1088/0256-307X/38/1/010502 Abstract   PDF(pc) (810KB) ( 32 ) PDF(mobile)(805KB) ( 2 ) HTML ( 3 )  The advent of transformation thermotics has seen a boom in development of thermal metamaterials with a variety of thermal functionalities, including phenomena such as thermal cloaking and camouflage. However, most thermal metamaterials-based camouflage devices only tune in-plane heat conduction, which may fail to conceal a target from out-of-plane detection. We propose an adaptive radiative thermal camouflage via tuning out-of-plane transient heat conduction, and it is validated by both simulation and experiment. The physics underlying the performance of our adaptive thermal camouflage is based on real-time synchronous heat conduction through the camouflage device and the background plate, respectively. The proposed concept and device represent a promising new approach to fabrication of conductive thermal metamaterials, providing a feasible and effective way to achieve adaptive thermal camouflage.
 Select Isotropic Thermal Cloaks with Thermal Manipulation Function Quan-Wen Hou, Jia-Chi Li , and Xiao-Peng Zhao  Chin. Phys. Lett. 2021, 38 (1): 010503 .   DOI: 10.1088/0256-307X/38/1/010503 Abstract   PDF(pc) (1123KB) ( 158 ) PDF(mobile)(1120KB) ( 0 ) HTML ( 4 )  By extending the conventional scattering canceling theory, we propose a new design method for thermal cloaks based on isotropic materials. When the objects are covered by the designed cloaks, they will not disturb the temperature profile in the background zone. In addition, if different inhomogeneity coefficients are selected in the thermal cloak design process, these cloaks can manipulate the temperature gradient of the objects, i.e., make the temperature gradients higher, lower, or equal to the thermal gradient in the background zone. Therefore, thermal transparency, heat concentration or heat shield effects can be realized under a unified framework.
THE PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
 Select A Search for Solar Axions and Anomalous Neutrino Magnetic Moment with the Complete PandaX-II Data Xiaopeng Zhou, Xinning Zeng, Xuyang Ning, Abdusalam Abdukerim, Wei Chen, Xun Chen, Yunhua Chen, Chen Cheng, Xiangyi Cui, Yingjie Fan, Deqing Fang, Changbo Fu, Mengting Fu, Lisheng Geng, Karl Giboni, Linhui Gu, Xuyuan Guo, Ke Han, Changda He, Di Huang, Yan Huang, Yanlin Huang, Zhou Huang, Xiangdong Ji, Yonglin Ju, Shuaijie Li, Huaxuan Liu, Jianglai Liu, Xiaoying Lu, Wenbo Ma, Yugang Ma, Yajun Mao, Yue Meng, Kaixiang Ni, Jinhua Ning, Xiangxiang Ren, Changsong Shang, Guofang Shen, Lin Si, Andi Tan, Anqing Wang, Hongwei Wang, Meng Wang, Qiuhong Wang, Siguang Wang, Wei Wang, Xiuli Wang, Zhou Wang, Mengmeng Wu, Shiyong Wu, Weihao Wu, Jingkai Xia, Mengjiao Xiao, Pengwei Xie, Binbin Yan, Jijun Yang, Yong Yang, Chunxu Yu, Jumin Yuan, Ying Yuan, Dan Zhang, Tao Zhang, Li Zhao, Qibin Zheng, Jifang Zhou, and Ning Zhou (PandaX-II Collaboration) Chin. Phys. Lett. 2021, 38 (1): 011301 .   DOI: 10.1088/0256-307X/38/1/011301 Abstract   PDF(pc) (764KB) ( 176 ) PDF(mobile)(767KB) ( 10 ) HTML ( 113 )  We report a search for new physics signals using the low energy electron recoil events in the complete data set from PandaX-II, in light of the recent event excess reported by XENON1T. The data correspond to a total exposure of 100.7 ton$\cdot$day with liquid xenon. With robust estimates of the dominant background spectra, we perform sensitive searches on solar axions and neutrinos with enhanced magnetic moment. It is found that the axion-electron coupling $g_{\rm Ae} < 4.6\times 10^{-12}$ for an axion mass less than 0.1 keV/$c^2$ and the neutrino magnetic moment $\mu_{\nu} < 4.9\times 10^{-11}\mu_{\rm B}$ at 90% confidence level. The observed excess from XENON1T is within our experimental constraints.
ATOMIC AND MOLECULAR PHYSICS
 Select Uncooperative Effect of Hydrogen Bond on Water Dimer Danhui Li, Zhiyuan Zhang, Wanrun Jiang, Yu Zhu, Yi Gao, and Zhigang Wang Chin. Phys. Lett. 2021, 38 (1): 013101 .   DOI: 10.1088/0256-307X/38/1/013101 Abstract   PDF(pc) (2226KB) ( 121 ) PDF(mobile)(13718KB) ( 23 ) HTML ( 57 )  The water dimer demonstrates a completely different protype in water systems, it prefers not forming larger clusters instead existing in vapor phase stably, which contracts the viewpoint of the cooperative effect of hydrogen bond (O–H$\cdots$O). It is well accepted that the cooperative effect is beneficial to forming more hydrogen bonds (O–H$\cdots$O), leading to stronger H-bond (H$\cdots$O) and increase in the O–H bond length with contraction of intermolecular distance. Herein, the high-precision ab initio methods of calculations applied on water dimer shows that the O–H bond length decreases and H-bond (H$\cdots$O) becomes weaker with decreasing H-bond length and O$\cdots$O distance, which can be considered as the uncooperative effect of hydrogen bond (O–H$\cdots$O). It is ascribed to the exchange repulsion of electrons, which results in decrease of the O–H bond length and prevents the decrease in the O$\cdots$O distance connected with the increasing scale of water clusters. Our findings highlight the uncooperative effect of hydrogen bond attributed to exchange repulsion of electrons as the mechanism for stabilizing water dimer in vapor phase, and open a new perspective for studies of hydrogen-bonded systems.
 Select Rabi Oscillations and Coherence Dynamics in Terahertz Streaking-Assisted Photoelectron Spectrum Shuai Wang, Zhiyuan Zhu, Yizhu Zhang, Tian-Min Yan, and Yuhai Jiang Chin. Phys. Lett. 2021, 38 (1): 013401 .   DOI: 10.1088/0256-307X/38/1/013401 Abstract   PDF(pc) (980KB) ( 16 ) PDF(mobile)(977KB) ( 2 ) HTML ( 4 )  We present an approach, a Terahertz streaking-assisted photoelectron spectrum (THz SAPS), to achieve direct observations of ultrafast coherence dynamics with timescales beyond the pulse duration. Using a 24 fs probe pulse, the THz SAPS enables us to well visualize Rabi oscillations of 11.76 fs and quantum beats of 2.62 fs between the ${5S_{1/2}}$ and ${5P_{3/2}}$ in rubidium atoms. The numerical results show that the THz SAPS can simultaneously achieve high resolution in both frequency and time domains without the limitation of Heisenberg uncertainty of the probe pulse. The long probe pulse promises sufficiently high frequency resolution in photoelectron spectroscopy allowing to observe Autler–Townes splittings, whereas the streaking THz field enhances temporal resolution for not only Rabi oscillations but also quantum beats between the ground and excited states. The THz SAPS demonstrates a potential applicability for observation and manipulation of ultrafast coherence processes in frequency and time domains.
FUNDAMENTAL AREAS OF PHENOMENOLOGY(INCLUDING APPLICATIONS)
 Select How Does van der Waals Confinement Enhance Phonon Transport? Xiaoxiang Yu, Dengke Ma, Chengcheng Deng, Xiao Wan, Meng An, Han Meng, Xiaobo Li, Xiaoming Huang, and Nuo Yang Chin. Phys. Lett. 2021, 38 (1): 014401 .   DOI: 10.1088/0256-307X/38/1/014401 Abstract   PDF(pc) (2162KB) ( 216 ) PDF(mobile)(2630KB) ( 17 ) HTML ( 40 )  We study the mechanism of van der Waals (vdW) interactions on phonon transport in atomic scale, which would boost developments in heat management and energy conversion. Commonly, the vdW interactions are regarded as a hindrance in phonon transport. Here we propose that the vdW confinement can enhance phonon transport. Through molecular dynamics simulations, it is realized that the vdW confinement is able to make more than two-fold enhancement on thermal conductivity of both polyethylene single chain and graphene nanoribbon. The quantitative analyses of morphology, local vdW potential energy and dynamical properties are carried out to reveal the underlying physical mechanism. It is found that the confined vdW potential barriers reduce the atomic thermal displacement magnitudes, leading to less phonon scattering and facilitating thermal transport. Our study offers a new strategy to modulate the phonon transport.
PHYSICS OF GASES, PLASMAS, AND ELECTRIC DISCHARGES
 Select Nitrogen and Boron Co-Doped Carbon Nanotubes Embedded with Nickel Nanoparticles as Highly Efficient Electromagnetic Wave Absorbing Materials Xin Zhu, Feng Yan, Chunyan Li, Lihong Qi, Haoran Yuan, Yanfeng Liu, Chunling Zhu, and Yujin Chen Chin. Phys. Lett. 2021, 38 (1): 015201 .   DOI: 10.1088/0256-307X/38/1/015201 Abstract   PDF(pc) (3804KB) ( 6 ) PDF(mobile)(3899KB) ( 0 ) HTML ( 2 )  Due to the limitations of impedance matching and attenuation matching, carbon nanotubes (CNTs) employed alone have a weak capacity to attenuate electromagnetic wave (EMW) energy. In this work, B and N co-doped CNTs with embedded Ni nanoparticles (Ni@BNCNTs) are fabricated via an in situ doping method. Compared with a sample without B doping, Ni@BNCNTs demonstrate a superior EMW absorption performance, with all minimum reflection loss values below $-20$ dB, even at a matching thickness of 1.5 mm. The experimental and theoretical calculation results demonstrate that B doping increases conduction and polarization relaxation losses, as well as the impedance matching characteristic, which is responsible for the enhanced EMW absorption performance of Ni@BNCNTs.
CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES
 Select Bidirectional and Unidirectional Negative Differential Thermal Resistance Effect in a Modified Lorentz Gas Model Yu Yang , XiuLing Li, and Lifa Zhang  Chin. Phys. Lett. 2021, 38 (1): 016601 .   DOI: 10.1088/0256-307X/38/1/016601 Abstract   PDF(pc) (897KB) ( 13 ) PDF(mobile)(886KB) ( 0 ) HTML ( 10 )  Recently, the negative differential thermal resistance effect was discovered in a homojunction made of a negative thermal expansion material, which is very promising for realizing macroscopic thermal transistors. Similar to the Monte Carlo phonon simulation to deal with grain boundaries, we introduce positive temperature-dependent interface thermal resistance in the modified Lorentz gas model and find negative differential thermal resistance effect. In the homojunction, we reproduce a pair of equivalent negative differential thermal resistance effects in different temperature gradient directions. In the heterojunction, we realize the unidirectional negative differential thermal resistance effect, and it is accompanied by the super thermal rectification effect. Using this new way to achieve high-performance thermal devices is a new direction, and will provide extensive reference and guidance for designing thermal devices.
 Select Photonic Thermal Rectification with Composite Metamaterials Ogundare Rasheed Toyin, Wenxuan Ge, and Lei Gao Chin. Phys. Lett. 2021, 38 (1): 016801 .   DOI: 10.1088/0256-307X/38/1/016801 Abstract   PDF(pc) (1331KB) ( 26 ) PDF(mobile)(1325KB) ( 0 ) HTML ( 11 )  We demonstrate strong photonic thermal rectification effect between polar dielectrics plate and the composite metamaterials containing nonspherical polar dielectric nanoparticles with small volume fractions. Thermal rectification efficiency is found to be adjusted by the volume fractions and the nanoparticles' shape, and it can be as large as 80% when the polar dielectric nanoparticles are spherical in shape and are in the dilute limit with the volume fraction $f=0.01$. Physically, there exists strong electromagnetic coupling between the surface phonon polariton mode of polar dielectrics plate and the localized surface phonon polariton mode around polar dielectric nanoparticles. The results provide alternative new freedom for regulating energy flow and heat rectification efficiency in the near field, and may be helpful for design of multiparameter adjustable thermal diodes.
 Select Dynamic Crossover in Metallic Glass Nanoparticles Shan Zhang, Weihua Wang, and Pengfei Guan Chin. Phys. Lett. 2021, 38 (1): 016802 .   DOI: 10.1088/0256-307X/38/1/016802 Abstract   PDF(pc) (2203KB) ( 88 ) PDF(mobile)(3163KB) ( 2 ) HTML ( 24 )  We report the dynamic crossover behavior in metallic glass nanoparticles (MGNs) with the size reduction based on the extensive molecular dynamics (MD) simulations combined with the activation-relaxation technique (ART). The fragile-to-strong transition of dynamics can be achieved by just modulating the characteristic size of MGNs. It can be attributed to the abnormal fast surface dynamics enhanced by the surface curvature. By determining the potential energy surface, we reveal the hierarchy-to-flat transition of potential energy landscape (PEL) in MGNs, and demonstrate the intrinsic flat potential landscape feature of the MGN with size smaller than a critical size. Our results provide an important piece of the puzzle about the size-modulated potential energy landscape and shed some lights on the unique properties of MGs in nanoscale.
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES
 Select Large-Area Freestanding Weyl Semimetal WTe$_{2}$ Membranes Yequan Chen, Ruxin Liu, Yongda Chen, Xiao Yuan, Jiai Ning, Chunchen Zhang, Liming Chen, Peng Wang, Liang He, Rong Zhang, Yongbing Xu, and Xuefeng Wang Chin. Phys. Lett. 2021, 38 (1): 017101 .   DOI: 10.1088/0256-307X/38/1/017101 Abstract   PDF(pc) (2579KB) ( 10 ) PDF(mobile)(2585KB) ( 0 ) HTML ( 16 )  We report a universal transfer methodology for producing artificial heterostructures of large-area freestanding single-crystalline WTe$_{2}$ membranes on diverse target substrates. The transferred WTe$_{2}$ membranes exhibit a nondestructive structure with a carrier mobility comparable to that of as-grown films ($\sim$179–1055 cm$^{2}$$\cdotV^{-1}$$\cdot$s$^{-1}$). Furthermore, the transferred membranes show distinct Shubnikov–de Haas quantum oscillations as well as weak localization/weak anti-localization. These results provide a new approach to the development of atom manufacturing and devices based on atomic-level, large-area topological quantum films.
 Select Disorder and Itinerant Magnetism in Full Heusler Pd$_2$TiIn Guanhua Qin, Wei Ren, David J. Singh, and Bing-Hua Lei Chin. Phys. Lett. 2021, 38 (1): 017102 .   DOI: 10.1088/0256-307X/38/1/017102 Abstract   PDF(pc) (1040KB) ( 15 ) PDF(mobile)(1022KB) ( 4 ) HTML ( 24 )  We report electronic and magnetic properties of full Heusler Pd$_2$TiIn based on first principles calculations. This compound has been variously characterized as magnetic or non-magnetic. We use first principles calculations with accurate methods to reexamine this issue. We find that ideal ordered Heusler Pd$_2$TiIn remains non-magnetic, in accord with prior work. However, we do find that it is possible to explain the magnetism seen in experiments through disorder and in particular we find that site disorder can lead to moment formation in this compound. In addition, we find an alternative low energy cubic crystal structure, which will be of interest to explore experimentally.
 Select Temperature Dependent In-Plane Anisotropic Magnetoresistance in HfTe$_{5}$ Thin Layers Peng Wang, Tao Hou, Fangdong Tang, Peipei Wang, Yulei Han, Yafei Ren, Hualing Zeng, Liyuan Zhang, and Zhenhua Qiao Chin. Phys. Lett. 2021, 38 (1): 017201 .   DOI: 10.1088/0256-307X/38/1/017201 Abstract   PDF(pc) (2016KB) ( 15 ) PDF(mobile)(2685KB) ( 2 ) HTML ( 2 )  We report the observation of in-plane anisotropic magnetoresistance and planar Hall effect in non-magnetic HfTe$_{5}$ thin layers. The observed anisotropic magnetoresistance as well as its sign is strongly dependent on the critical resistivity anomaly temperature $T_{\rm p}$. Below $T_{\rm p}$, the anisotropic magnetoresistance is negative with large negative magnetoresistance. When the in-plane magnetic field is perpendicular to the current, the negative longitudinal magnetoresistance reaches its maximum. The negative longitudinal magnetoresistance effect in HfTe$_{5}$ thin layers is dramatically different from that induced by the chiral anomaly as observed in Weyl and Dirac semimetals. One potential underlying origin may be attributed to the reduced spin scattering, which arises from the in-plane magnetic field driven coupling between the top and bottom surface states. Our findings provide valuable insights for the anisotropic magnetoresistance effect in topological electronic systems and the device potential of HfTe$_{5}$ in spintronics and quantum sensing.
 Select Magnetoresistance and Kondo Effect in Nodal-Line Semimetal VAs$_2$ Shuijin Chen, Zhefeng Lou, Yuxing Zhou, Qin Chen, Binjie Xu, Chunxiang Wu, Jianhua Du, Jinhu Yang, Hangdong Wang, and Minghu Fang Chin. Phys. Lett. 2021, 38 (1): 017202 .   DOI: 10.1088/0256-307X/38/1/017202 Abstract   PDF(pc) (3683KB) ( 21 ) PDF(mobile)(3653KB) ( 0 ) HTML ( 2 )  We performed calculations of the electronic band structure and the Fermi surface, measured the longitudinal resistivity $\rho_{xx}(T,H)$, Hall resistivity $\rho_{xy}(T,H)$, and magnetic susceptibility as a function of temperature at various magnetic fields for VAs$_2$ with a monoclinic crystal structure. The band structure calculations show that VAs$_2$ is a nodal-line semimetal when spin-orbit coupling is ignored. The emergence of a minimum at around 11 K in $\rho_{xx}(T)$ measured at $H = 0$ demonstrates that some additional magnetic impurities (V$^{4+}$, $S = 1/2$) exist in VAs$_2$ single crystals, inducing Kondo scattering, evidenced by both the fitting of $\rho_{xx}(T)$ data and the susceptibility measurements. It is found that a large positive magnetoresistance (MR) reaching 649% at 10 K and 9 T, its nearly quadratic field dependence, and a field-induced up-turn behavior of $\rho_{xx}(T)$ also emerge in VAs$_2$, although MR is not so large due to the existence of additional scattering compared with other topological nontrivial/trivial semimetals. The observed properties are attributed to a perfect charge-carrier compensation, which is evidenced by both the calculations relying on the Fermi surface and the Hall resistivity measurements. These results indicate that the compounds containing V ($3d^3 4s^2$) element can be as a platform for studying the influence of magnetic impurities to the topological properties.
 Select Strain Tunable Berry Curvature Dipole, Orbital Magnetization and Nonlinear Hall Effect in WSe$_{2}$ Monolayer Mao-Sen Qin , Peng-Fei Zhu , Xing-Guo Ye , Wen-Zheng Xu , Zhen-Hao Song , Jing Liang , Kaihui Liu , and Zhi-Min Liao Chin. Phys. Lett. 2021, 38 (1): 017301 .   DOI: 10.1088/0256-307X/38/1/017301 Abstract   PDF(pc) (2896KB) ( 479 ) PDF(mobile)(2891KB) ( 42 ) HTML ( 155 )  The electronic topology is generally related to the Berry curvature, which can induce the anomalous Hall effect in time-reversal symmetry breaking systems. Intrinsic monolayer transition metal dichalcogenides possesses two nonequivalent $K$ and $K'$ valleys, having Berry curvatures with opposite signs, and thus vanishing anomalous Hall effect in this system. Here we report the experimental realization of asymmetrical distribution of Berry curvature in a single valley in monolayer WSe$_2$ via applying uniaxial strain to break $C_{3v}$ symmetry. As a result, although the Berry curvature itself is still opposite in $K$ and $K'$ valleys, the two valleys would contribute equally to nonzero Berry curvature dipole. Upon applying electric field ${\boldsymbol E}$, the emergent Berry curvature dipole ${\boldsymbol D}$ would lead to an out-of-plane orbital magnetization $M \propto {\boldsymbol D} \cdot {\boldsymbol E}$, which further induces an anomalous Hall effect with a linear response to $E^2$, known as nonlinear Hall effect. We show the strain modulated transport properties of nonlinear Hall effect in monolayer WSe$_2$ with moderate hole-doping by gating. The second-harmonic Hall signals show quadratic dependence on electric field, and the corresponding orbital magnetization per current density $M/J$ can reach as large as 60. In contrast to the conventional Rashba–Edelstein effect with in-plane spin polarization, such current-induced orbital magnetization is along the out-of-plane direction, thus promising for high-efficient electrical switching of perpendicular magnetization.
 Select Layered Transition Metal Electride Hf$_{2}$Se with Coexisting Two-Dimensional Anionic $d$-Electrons and Hf–Hf Metallic Bonds Xihui Wang, Xiaole Qiu, Chang Sun, Xinyu Cao, Yujie Yuan, Kai Liu, and Xiao Zhang Chin. Phys. Lett. 2021, 38 (1): 017302 .   DOI: 10.1088/0256-307X/38/1/017302 Abstract   PDF(pc) (1708KB) ( 32 ) PDF(mobile)(1694KB) ( 4 ) HTML ( 11 )  Electrides are unique materials, whose anionic electrons are confined to interstitial voids, and they have broad potential applications in various areas. In contrast to the majority of inorganic electrides, in which the anionic electrons primarily consist of $s$-electrons of metals, electrides with anionic $d$-electrons are very rare. Based on first-principles electronic structure calculations, we predict that the layered transition metal chalcogenide Hf$_{2}$Se is a novel electride candidate with anionic $d$-electrons. Our results indicate that the anionic electrons confined in the Hf$_{6}$ octahedra vacancy between [Hf$_{2}$Se] layers mainly come from the Hf-5$d$ orbitals. In addition, the anionic electrons coexist with the Hf–Hf multiple-center metallic bonds located in the center of neighboring Hf$_{4}$ tetrahedra. The calculated work function (3.33 eV) for the (110) surface of Hf$_{2}$Se is slightly smaller than that of Hf$_{2}$S, which has recently been reported to exhibit good electrocatalytic performance. Our study of Hf$_{2}$Se will enrich the electride family, and promote further research into the physical properties and applications of electrides.
 Select Superconducting Properties and Absence of Time Reversal Symmetry Breaking in the Noncentrosymmetric Superconducting Compounds Ta$_{x}$Re$_{1-x}$($0.1\leq x \leq0.25$) Chun-Qiang Xu, Yi Liu, Wei Zhou, Jia-Jia Feng, Sen-Wei Liu, Yu-Xing Zhou, Hao-Bo Wang, Zhi-Da Han, Bin Qian, Xue-Fan Jiang, Xiao-Feng Xu, Wei Ye, Zhi-Xiang Shi, Xiang-Lin Ke, and Pabitra-Kumar Biswas Chin. Phys. Lett. 2021, 38 (1): 017401 .   DOI: 10.1088/0256-307X/38/1/017401 Abstract   PDF(pc) (1344KB) ( 20 ) PDF(mobile)(1322KB) ( 2 ) HTML ( 19 )  Unconventional superconductivity, in particular, in noncentrosymmetric systems, has been a long-sought topic in condensed matter physics. Recently, Re-based superconductors have attracted great attention owing to the potential time-reversal symmetry breaking in their superconducting states. We report the superconducting properties of noncentrosymmetric compounds Ta$_{x}$Re$_{1-x}$ with $0.1\leq x \leq0.25$, and find that the superconducting transition temperature reaches a maximum of $\sim$8 K at the optimal level $x=0.15$. Nevertheless, muon-spin rotation and relaxation measurements reveal no time-reversal symmetry breaking existing in its superconducting state, which is in sharp contrast to both centrosymmetric Re metal and many other noncentrosymmetric Re-based superconductors.
 Select BaCuS$_{2}$: A Superconductor with Moderate Electron-Electron Correlation Yuhao Gu, Xianxin Wu, Kun Jiang, and Jiangping Hu Chin. Phys. Lett. 2021, 38 (1): 017501 .   DOI: 10.1088/0256-307X/38/1/017501 Abstract   PDF(pc) (4790KB) ( 472 ) PDF(mobile)(5531KB) ( 25 ) HTML ( 151 )  We show that the layered-structure BaCuS$_{2}$ is a moderately correlated electron system in which the electronic structure of the CuS layer bears a resemblance to those in both cuprates and iron-based superconductors. Theoretical calculations reveal that the in-plane $d$–$p$ $\sigma^*$-bonding bands are isolated near the Fermi level. As the energy separation between the $d$ and $p$ orbitals are much smaller than those in cuprates and iron-based superconductors, BaCuS$_{2}$ is expected to be moderately correlated. We suggest that this material is an ideal system to study the competitive/collaborative nature between two distinct superconducting pairing mechanisms, namely the conventional BCS electron-phonon interaction and the electron-electron correlation, which may be helpful to establish the elusive mechanism of unconventional high-temperature superconductivity.
 Select Erasable Ferroelectric Domain Wall Diodes Wei Zhang , Chao Wang , Jian-Wei Lian , Jun Jiang, and An-Quan Jiang Chin. Phys. Lett. 2021, 38 (1): 017701 .   DOI: 10.1088/0256-307X/38/1/017701 Abstract   PDF(pc) (690KB) ( 47 ) PDF(mobile)(682KB) ( 3 ) HTML ( 23 )  The unipolar diode-like domain wall currents in LiNbO$_{3}$ single-crystal nanodevices are not only attractive in terms of their applications in nonvolatile ferroelectric domain wall memory, but also useful in half-wave and full-wave rectifier systems, as well as detector, power protection, and steady voltage circuits. Unlike traditional diodes, where the rectification functionality arises from the contact between n-type and p-type conductors, which are unchanged after off-line production, ferroelectric domain wall diodes can be reversibly created, erased, positioned, and shaped, using electric fields. We demonstrate such functionality using ferroelectric mesa-like cells, formed at the surface of an insulating $X$-cut LiNbO$_{3}$ single crystal. Under the application of an in-plane electric field above a coercive field along the polar $Z$ axis, the domain within the cell is reversed to be antiparallel to the unswitched bottom domain via the formation of a conducting domain wall. The wall current was rectified using two interfacial volatile domains in contact with two side Pt electrodes. Unlike the nonvolatile inner domain wall, the interfacial domain walls disappear to turn off the wall current path after the removal of the applied electric field, or under a negative applied voltage, due to the built-in interfacial imprint fields. These novel devices have the potential to facilitate the random definition of diode-like elements in modern large-scale integrated circuits.
CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY
 Select Prediction of Superhard BN$_{2}$ with High Energy Density Yiming Zhang, Shuyi Lin, Min Zou, Meixu Liu, Meiling Xu, Pengfei Shen, Jian Hao, and Yinwei Li Chin. Phys. Lett. 2021, 38 (1): 018101 .   DOI: 10.1088/0256-307X/38/1/018101 Abstract   PDF(pc) (1649KB) ( 13 ) PDF(mobile)(1622KB) ( 1 ) HTML ( 23 )  Considering that pressure-induced formation of short, strong covalent bonds in light-element compounds can produce superhard materials, we employ structure searching and first-principles calculations to predict a new class of boron nitrides with a stoichiometry of BN$_{2}$, which are stable relative to alpha-B and alpha-N$_{2}$ at ambient pressure. At ambient pressure, the most stable phase has a layered structure (h-BN$_{2}$) containing hexagonal BN layers between which there are intercalated N$_{2}$ molecules. At 25 GPa, a three-dimensional $P4_{2}/mmc$ structure with single N–N bonds becomes the most stable. Dynamical, thermal, and mechanical stability calculations reveal that this structure can be recovered under ambient conditions. Its calculated stress-strain relations demonstrate an intrinsic superhard nature with an estimated Vickers hardness of $\sim$43 GPa. This structure has a potentially high energy density of $\sim$4.19 kJ/g.
 Select Accurate Evaluation on the Interactions of SARS-CoV-2 with Its Receptor ACE2 and Antibodies CR3022/CB6 Hong-ming Ding, Yue-wen Yin, Song-di Ni, Yan-jing Sheng, and Yu-qiang Ma Chin. Phys. Lett. 2021, 38 (1): 018701 .   DOI: 10.1088/0256-307X/38/1/018701 Abstract   PDF(pc) (1775KB) ( 140 ) PDF(mobile)(1925KB) ( 9 ) HTML ( 41 )  The spread of the coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) has become a global health crisis. The binding affinity of SARS-CoV-2 (in particular the receptor binding domain, RBD) to its receptor angiotensin converting enzyme 2 (ACE2) and the antibodies is of great importance in understanding the infectivity of COVID-19 and evaluating the candidate therapeutic for COVID-19. We propose a new method based on molecular mechanics/Poisson–Boltzmann surface area (MM/PBSA) to accurately calculate the free energy of SARS-CoV-2 RBD binding to ACE2 and antibodies. The calculated binding free energy of SARS-CoV-2 RBD to ACE2 is $-13.3$ kcal/mol, and that of SARS-CoV RBD to ACE2 is $-11.4$ kcal/mol, which agree well with the experimental results of $-11.3$ kcal/mol and $-10.1$ kcal/mol, respectively. Moreover, we take two recently reported antibodies as examples, and calculate the free energy of antibodies binding to SARS-CoV-2 RBD, which is also consistent with the experimental findings. Further, within the framework of the modified MM/PBSA, we determine the key residues and the main driving forces for the SARS-CoV-2 RBD/CB6 interaction by the computational alanine scanning method. The present study offers a computationally efficient and numerically reliable method to evaluate the free energy of SARS-CoV-2 binding to other proteins, which may stimulate the development of the therapeutics against the COVID-19 disease in real applications.
24 articles